1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea

C38H58N4O7S — CID 10010062

IUPAC1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=S)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C38H58N4O7S/c1-8-31-38(7,48)34(45)27(5)42(23-24(2)22-37(6,47)33(44)25(3)32(43)26(4)35(46)49-31)21-13-20-41(19-12-18-39)36(50)40-30-17-11-15-28-14-9-10-16-29(28)30/h9-11,14-17,24-27,31-34,43-45,47-48H,8,12-13,19-23H2,1-7H3,(H,40,50)/t24-,25+,26-,27-,31-,32+,33-,34-,37-,38-/m1/s1
InChIKeyBJGDYDFZTRZRSM-HCEVCWOGSA-N
MW714.97 g/mol
LogP4.05
Rot. Bonds8

About 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea

1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea (PubChem CID 10010062) has the molecular formula C38H58N4O7S and a molecular weight of 714.97 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea
PubChem CID10010062
Molecular FormulaC38H58N4O7S
Molecular Weight714.97 g/mol
Exact Mass714.40
IUPAC Name1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=S)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C38H58N4O7S/c1-8-31-38(7,48)34(45)27(5)42(23-24(2)22-37(6,47)33(44)25(3)32(43)26(4)35(46)49-31)21-13-20-41(19-12-18-39)36(50)40-30-17-11-15-28-14-9-10-16-29(28)30/h9-11,14-17,24-27,31-34,43-45,47-48H,8,12-13,19-23H2,1-7H3,(H,40,50)/t24-,25+,26-,27-,31-,32+,33-,34-,37-,38-/m1/s1
InChIKeyBJGDYDFZTRZRSM-HCEVCWOGSA-N
XLogP4.05
TPSA169.75 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.97
LogP ≤ 54.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea (CID 10010062) is 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=S)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea?
The InChIKey is BJGDYDFZTRZRSM-HCEVCWOGSA-N. The full InChI is InChI=1S/C38H58N4O7S/c1-8-31-38(7,48)34(45)27(5)42(23-24(2)22-37(6,47)33(44)25(3)32(43)26(4)35(46)49-31)21-13-20-41(19-12-18-39)36(50)40-30-17-11-15-28-14-9-10-16-29(28)30/h9-11,14-17,24-27,31-34,43-45,47-48H,8,12-13,19-23H2,1-7H3,(H,40,50)/t24-,25+,26-,27-,31-,32+,33-,34-,37-,38-/m1/s1.
What are the key properties of 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea?
1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea has a molecular weight of 714.97 g/mol, XLogP of 4.05, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 10010062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).